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| SMILES: | S=C(NCc1ccccc1)c1ncn(C2OC(CO)C(O)C2[O-])c1N |
| InChI: | InChI=1/C16H19N4O4S/c17-14-11(15(25)18-6-9-4-2-1-3-5-9)19-8-20(14)16-13(23)12(22)10(7-21)24-16/h1-5,8,10,12-13,16,21-22H,6-7,17H2,(H,18,25)/q-1/t10-,12+,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.0285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.418 g/mol | logS: -2.85327 | SlogP: 0.3422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0448659 | Sterimol/B1: 3.22912 | Sterimol/B2: 3.34692 | Sterimol/B3: 3.38754 | |||
| Sterimol/B4: 7.79662 | Sterimol/L: 17.0861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.523 | Positive charged surface: 359.48 | Negative charged surface: 239.043 | Volume: 322.25 | |||
| Hydrophobic surface: 374.95 | Hydrophilic surface: 223.573 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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